4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylmethoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid

C38H42FNO5 — CID 46932562

IUPAC4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylmethoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
SMILESCc1ccc(C[C@@H]2C[C@@H](OCc3ccccc3)CN2C[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)cc1F
InChIInChI=1S/C38H42FNO5/c1-25-13-14-29(19-37(25)39)18-31-20-33(45-23-28-9-5-4-6-10-28)22-40(31)21-32(41)24-44-27(3)35-11-7-8-12-36(35)30-15-16-34(38(42)43)26(2)17-30/h4-17,19,27,31-33,41H,18,20-24H2,1-3H3,(H,42,43)/t27-,31-,32-,33-/m1/s1
InChIKeyPAYLUBFGVNYOGI-ICXDQQHISA-N
MW611.75 g/mol
LogP7.15
Rot. Bonds13

About 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylmethoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid

4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylmethoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (PubChem CID 46932562) has the molecular formula C38H42FNO5 and a molecular weight of 611.75 g/mol. Its IUPAC name is 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylmethoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylmethoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
PubChem CID46932562
Molecular FormulaC38H42FNO5
Molecular Weight611.75 g/mol
Exact Mass611.30
IUPAC Name4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylmethoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
SMILESCc1ccc(C[C@@H]2C[C@@H](OCc3ccccc3)CN2C[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)cc1F
InChIInChI=1S/C38H42FNO5/c1-25-13-14-29(19-37(25)39)18-31-20-33(45-23-28-9-5-4-6-10-28)22-40(31)21-32(41)24-44-27(3)35-11-7-8-12-36(35)30-15-16-34(38(42)43)26(2)17-30/h4-17,19,27,31-33,41H,18,20-24H2,1-3H3,(H,42,43)/t27-,31-,32-,33-/m1/s1
InChIKeyPAYLUBFGVNYOGI-ICXDQQHISA-N
XLogP7.15
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylmethoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid with MolForge

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Related Compounds

4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 51347014
2'-[1-[(2R)-2-hydroxy-3-[[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino]propoxy]ethyl]biphenyl-4-carboxylic acid
CID 53318971
(E)-but-2-enedioic acid;methyl 4-[2-[(2-hydroxy-2-phenanthren-3-ylethyl)amino]propyl]benzoate
CID 44522666
2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoyl]oxyethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate
CID 44522805
4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid
CID 51346981
4-[3-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid
CID 53318993
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-methylbenzoic acid
CID 77105310
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-methylphenyl]-3-methylbenzoic acid
CID 77105312
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-fluorophenyl]-3-(trifluoromethyl)benzoic acid
CID 77105691
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-fluorophenyl]-3-(trifluoromethyl)benzoic acid
CID 77107911
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)benzoic acid
CID 90317171
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-fluorophenyl]-3-methylbenzoic acid
CID 90317182

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylmethoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylmethoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (CID 46932562) is 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylmethoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylmethoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylmethoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is Cc1ccc(C[C@@H]2C[C@@H](OCc3ccccc3)CN2C[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)cc1F.
What is the InChIKey of 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylmethoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The InChIKey is PAYLUBFGVNYOGI-ICXDQQHISA-N. The full InChI is InChI=1S/C38H42FNO5/c1-25-13-14-29(19-37(25)39)18-31-20-33(45-23-28-9-5-4-6-10-28)22-40(31)21-32(41)24-44-27(3)35-11-7-8-12-36(35)30-15-16-34(38(42)43)26(2)17-30/h4-17,19,27,31-33,41H,18,20-24H2,1-3H3,(H,42,43)/t27-,31-,32-,33-/m1/s1.
What are the key properties of 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylmethoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylmethoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid has a molecular weight of 611.75 g/mol, XLogP of 7.15, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylmethoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 46932562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).